[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

C19H17NO3S — CID 46696946

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2sccc2-n2cccc2)c1
InChIInChI=1S/C19H17NO3S/c1-13-5-6-14(2)15(11-13)17(21)12-23-19(22)18-16(7-10-24-18)20-8-3-4-9-20/h3-11H,12H2,1-2H3
InChIKeyDPVGNHOGRIKXRP-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.20
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 46696946) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID46696946
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2sccc2-n2cccc2)c1
InChIInChI=1S/C19H17NO3S/c1-13-5-6-14(2)15(11-13)17(21)12-23-19(22)18-16(7-10-24-18)20-8-3-4-9-20/h3-11H,12H2,1-2H3
InChIKeyDPVGNHOGRIKXRP-UHFFFAOYSA-N
XLogP4.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428060
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18141871
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 46697210
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 24604414

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 46696946) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2sccc2-n2cccc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is DPVGNHOGRIKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-5-6-14(2)15(11-13)17(21)12-23-19(22)18-16(7-10-24-18)20-8-3-4-9-20/h3-11H,12H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 46696946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).